Materials id 560673 / NaPr2S2O8F3 / C2/c (15)

Phonon band structure

../../_images/mp-560673-band.png

Phonon DOS

../../_images/mp-560673-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560673-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    15.5783848000000003,     0.0000000000000000,    -0.0004581100000000 ] # a
- [     0.0000000000000000,     6.8992586100000004,     0.0000000000000000 ] # b
- [    -3.5524473400000001,     0.0000000000000000,     7.3811727600000001 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.5000000000000000,  0.8780194400000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.5000000000000000,  0.1219805600000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.0000000000000000,  0.3780194400000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.0000000000000000,  0.6219805600000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Pr # 5
  coordinates: [  0.1196569800000000,  0.0912000800000000,  0.4616789700000000 ]
  mass: 140.907650
- symbol: Pr # 6
  coordinates: [  0.3803430200000000,  0.5912000800000000,  0.0383210300000000 ]
  mass: 140.907650
- symbol: Pr # 7
  coordinates: [  0.1196569800000000,  0.9087999200000000,  0.9616789700000000 ]
  mass: 140.907650
- symbol: Pr # 8
  coordinates: [  0.3803430200000000,  0.4087999200000000,  0.5383210300000000 ]
  mass: 140.907650
- symbol: Pr # 9
  coordinates: [  0.6196569800000000,  0.5912000800000000,  0.4616789700000000 ]
  mass: 140.907650
- symbol: Pr # 10
  coordinates: [  0.8803430200000000,  0.0912000800000000,  0.0383210300000000 ]
  mass: 140.907650
- symbol: Pr # 11
  coordinates: [  0.6196569800000000,  0.4087999200000000,  0.9616789700000000 ]
  mass: 140.907650
- symbol: Pr # 12
  coordinates: [  0.8803430200000000,  0.9087999200000000,  0.5383210300000000 ]
  mass: 140.907650
- symbol: S  # 13
  coordinates: [  0.1794597600000000,  0.4146961400000000,  0.1623065400000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.3205402400000000,  0.0853038600000000,  0.8376934600000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.3205402400000000,  0.9146961400000000,  0.3376934600000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.1794597600000000,  0.5853038600000000,  0.6623065400000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.6794597600000000,  0.9146961400000000,  0.1623065400000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.8205402400000000,  0.5853038600000000,  0.8376934600000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.8205402400000000,  0.4146961400000000,  0.3376934600000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.6794597600000000,  0.0853038600000000,  0.6623065400000000 ]
  mass: 32.065000
- symbol: O  # 21
  coordinates: [  0.3049398400000000,  0.8498785599999999,  0.1526860500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3681700700000000,  0.2374079000000000,  0.9741155300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3681700700000000,  0.7625921000000000,  0.4741155300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2228963800000000,  0.9532663100000000,  0.3187134400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3801420100000000,  0.9089281100000000,  0.8874785500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1950601600000000,  0.6501214400000001,  0.8473139500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1950601600000000,  0.3498785600000000,  0.3473139500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1198579900000000,  0.5910718900000000,  0.1125214500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1318299300000000,  0.7374079000000000,  0.5258844700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2228963800000000,  0.0467336900000000,  0.8187134400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1198579900000000,  0.4089281100000000,  0.6125214500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2771036200000000,  0.4532663100000000,  0.1812865600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3801420100000000,  0.0910718900000000,  0.3874785500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1318299300000000,  0.2625921000000000,  0.0258844700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3049398400000000,  0.1501214400000000,  0.6526860500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2771036200000000,  0.5467336900000000,  0.6812865600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8049398400000000,  0.3498785600000000,  0.1526860500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8681700700000000,  0.7374079000000000,  0.9741155300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8681700700000000,  0.2625921000000000,  0.4741155300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7228963800000000,  0.4532663100000000,  0.3187134400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8801420100000000,  0.4089281100000000,  0.8874785500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6950601600000000,  0.1501214400000000,  0.8473139500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6950601600000000,  0.8498785599999999,  0.3473139500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6198579900000000,  0.0910718900000000,  0.1125214500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6318299300000000,  0.2374079000000000,  0.5258844700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7228963800000000,  0.5467336900000000,  0.8187134400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6198579900000000,  0.9089281100000000,  0.6125214500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7771036200000000,  0.9532663100000000,  0.1812865600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8801420100000000,  0.5910718900000000,  0.3874785500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6318299300000000,  0.7625921000000000,  0.0258844700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8049398400000000,  0.6501214400000001,  0.6526860500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7771036200000000,  0.0467336900000000,  0.6812865600000000 ]
  mass: 15.999400
- symbol: F  # 53
  coordinates: [  0.0442348900000000,  0.0560605800000000,  0.6596164100000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.0442348900000000,  0.9439394200000000,  0.1596164100000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.4557651100000000,  0.4439394200000000,  0.3403835900000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.4557651100000000,  0.5560605800000000,  0.8403835900000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.5000000000000000,  0.2128823000000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.5000000000000000,  0.7871177000000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.5442348900000000,  0.5560605800000000,  0.6596164100000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.5442348900000000,  0.4439394200000000,  0.1596164100000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.9557651100000000,  0.9439394200000000,  0.3403835900000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.9557651100000000,  0.0560605800000000,  0.8403835900000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.0000000000000000,  0.7128823000000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 64
  coordinates: [  0.0000000000000000,  0.2871177000000000,  0.2500000000000000 ]
  mass: 18.998403
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license